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Soft core thermodynamics from self-consistent hard core fluids.

Elisabeth Schöll-Paschinger¹, Albert Reiner

¹Fakultät für Physik, Universität Wien, Boltzmanngasse 5, A-1090 Wien, Austria. elisabeth.schoell-paschinger@univie.ac.at

The Journal of Chemical Physics

|November 10, 2006

Summary

This study extends the self-consistent Ornstein-Zernike approximation (SCOZA) for hard core systems to soft core systems. Combining SCOZA with perturbation theory accurately predicts thermodynamic properties and phase behavior for the Lennard-Jones fluid.

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Area of Science:

Statistical Mechanics
Liquid State Theory
Computational Chemistry

Background:

The self-consistent Ornstein-Zernike approximation (SCOZA) is an accurate liquid state theory.
SCOZA has been limited to hard core systems.
Perturbation theory offers a way to extend theories to soft core systems.

Purpose of the Study:

To generalize SCOZA to arbitrary soft core systems.
To combine SCOZA with a perturbation theory developed by Ben-Amotz and Stell.
To assess the accuracy of the combined approach for the Lennard-Jones fluid.

Main Methods:

Combining SCOZA with a perturbation theory based on an arbitrary hard sphere reference system.
Reformulating the Weeks-Chandler-Andersen perturbation theory.
Comparing predictions with simulation data and pure perturbation theory.

Main Results:

The combined SCOZA and perturbation theory approach shows accuracy for the Lennard-Jones fluid.
Thermodynamic properties and phase behavior are sensitive to the effective hard core diameter.
The generalization allows SCOZA to be applied to soft core systems.

Conclusions:

The combined approach successfully generalizes SCOZA to soft core systems.
The method provides accurate predictions for thermodynamic properties and phase behavior.
The choice of reference system diameter is crucial for accurate results.